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Compound Detail

CHEMBL3916469

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O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(Br)cc4[nH]3)ccnc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3916469
Phase Preclinical
Structure Type MOL
InChI Key SKYMCUPCBWBVNS-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

489.3
MW (Da)
5.04
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17BrN4O3
MW 489.33
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.05

Activity Summary

IC50 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.77 8.77 1.7 1
Unchecked
CHEMBL612545
 IC50 8.77 8.21 1.7 3
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.14 7.7625 7.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1.7 nM 8.77 Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... -
Unchecked IC50 = 1.7 nM 8.77 Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein wer... -
Unchecked IC50 = 1.7 nM 8.77 Raf IC50 Assay Protocol: Compounds disclosed herein were tested against B-Raf (V... -
Serine/threonine-protein kinase B-raf IC50 = 7.2 nM 8.14 Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... -
Serine/threonine-protein kinase B-raf IC50 = 7.2 nM 8.14 Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein wer... -
Serine/threonine-protein kinase B-raf IC50 = 7.2 nM 8.14 Raf IC50 Assay Protocol: Compounds disclosed herein were tested against B-Raf (V... -
Unchecked IC50 = 81.0 nM 7.09 Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein wer... -
Serine/threonine-protein kinase B-raf IC50 = 232.0 nM 6.63 Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein wer... -

Data from ChEMBL 36 via Core Engine